[Wien] Hard charge convergence

Luis Ogando lcodacal at gmail.com
Tue Sep 2 21:25:24 CEST 2014


Dear Wien2k community,

   I would like some general hints for a system with a difficult charge
convergence.
   In my case, I got the energy convergence (-ec 0.0001), but not the
charge one (-cc 0.0001).
   Would it be acceptable to increase the charge convergence criterion to
-cc 0.0005 ? I am getting charge changes bellow this value.
   All the best,
                    Luis
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